[gmx-users] default state of "energygrps" in .mdp file

Justin Lemkul jalemkul at vt.edu
Wed Dec 3 22:49:53 CET 2014

On 12/3/14 4:43 PM, Agnivo Gosai wrote:
> Hello users
> This might come off as a stupid question but I am afraid to admit that I am
> confused.
> What is the default state of "energygrps" in a GROMACS simulation ? I know
> that I can write energygrps = System or energygrps =  A B etc. , but what
> happens if I do not specifiy any "energygrps" in a .mdp file.
> I checked the mdout.mdp generated during grompp+mdrun and found that
> energygrps = (blank). In that case what is happening ? I use version 4.6.7
> and also checked the manual but could not satisfy myself.
> Kindly answer.

It is System.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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